Wettability from Diffusion: A Universal Molecular Scaling Law
Fuente:
arXiv
Gespeichert in:
| 1. Verfasser: | |
|---|---|
| Format: | Preprint |
| Veröffentlicht: |
2025
|
| Schlagworte: | |
| Online-Zugang: | |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| _version_ | 1866912648652652544 |
|---|---|
| author | Agosta, Lorenzo |
| author_facet | Agosta, Lorenzo |
| contents | Quantifying wettability at the nanoscale remains challenging, as macroscopic contact-angle measurements fail to capture the molecular interactions that define hydrophilic and hydrophobic behavior. We derive an analytical relation linking the water contact angle to the lateral diffusion of interfacial molecules, establishing a quantitative connection between microscopic dynamics and macroscopic wettability. Molecular dynamics simulations confirm that the ratio of interfacial to bulk diffusion uniquely determines the contact angle across the full hydrophilic-hydrophobic spectrum. This diffusion-based formulation eliminates the need for droplet geometries or free-energy sampling, enabling quantitative assessment of wetting directly from short ab-initio molecular dynamics trajectories. The approach provides a universal and efficient route to evaluate surface affinity in reactive, defective, or confined environments. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2510_13338 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Wettability from Diffusion: A Universal Molecular Scaling Law Agosta, Lorenzo Soft Condensed Matter Statistical Mechanics Quantifying wettability at the nanoscale remains challenging, as macroscopic contact-angle measurements fail to capture the molecular interactions that define hydrophilic and hydrophobic behavior. We derive an analytical relation linking the water contact angle to the lateral diffusion of interfacial molecules, establishing a quantitative connection between microscopic dynamics and macroscopic wettability. Molecular dynamics simulations confirm that the ratio of interfacial to bulk diffusion uniquely determines the contact angle across the full hydrophilic-hydrophobic spectrum. This diffusion-based formulation eliminates the need for droplet geometries or free-energy sampling, enabling quantitative assessment of wetting directly from short ab-initio molecular dynamics trajectories. The approach provides a universal and efficient route to evaluate surface affinity in reactive, defective, or confined environments. |
| title | Wettability from Diffusion: A Universal Molecular Scaling Law |
| topic | Soft Condensed Matter Statistical Mechanics |
| url | https://arxiv.org/abs/2510.13338 |